[(2S,5S)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S,3S)-2-amino-3-methylpentanoate

C15H22FN3O7 — CID 57200726

IUPAC[(2S,5S)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S,3S)-2-amino-3-methylpentanoate
SMILESCC[C@H](C)[C@H](N)C(=O)OC[C@@H]1O[C@H](n2cc(F)c(=O)[nH]c2=O)C(O)C1O
InChIInChI=1S/C15H22FN3O7/c1-3-6(2)9(17)14(23)25-5-8-10(20)11(21)13(26-8)19-4-7(16)12(22)18-15(19)24/h4,6,8-11,13,20-21H,3,5,17H2,1-2H3,(H,18,22,24)/t6-,8-,9-,10?,11?,13-/m0/s1
InChIKeyMKXWPWLBMYLTAZ-BUHLRSSYSA-N
MW375.35 g/mol
LogP-1.79
Rot. Bonds6

About [(2S,5S)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S,3S)-2-amino-3-methylpentanoate

[(2S,5S)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S,3S)-2-amino-3-methylpentanoate (PubChem CID 57200726) has the molecular formula C15H22FN3O7 and a molecular weight of 375.35 g/mol. Its IUPAC name is [(2S,5S)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S,3S)-2-amino-3-methylpentanoate.

Molecular Properties

Compound Name[(2S,5S)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S,3S)-2-amino-3-methylpentanoate
PubChem CID57200726
Molecular FormulaC15H22FN3O7
Molecular Weight375.35 g/mol
Exact Mass375.14
IUPAC Name[(2S,5S)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S,3S)-2-amino-3-methylpentanoate
SMILESCC[C@H](C)[C@H](N)C(=O)OC[C@@H]1O[C@H](n2cc(F)c(=O)[nH]c2=O)C(O)C1O
InChIInChI=1S/C15H22FN3O7/c1-3-6(2)9(17)14(23)25-5-8-10(20)11(21)13(26-8)19-4-7(16)12(22)18-15(19)24/h4,6,8-11,13,20-21H,3,5,17H2,1-2H3,(H,18,22,24)/t6-,8-,9-,10?,11?,13-/m0/s1
InChIKeyMKXWPWLBMYLTAZ-BUHLRSSYSA-N
XLogP-1.79
TPSA156.87 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.35
LogP ≤ 5-1.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze [(2S,5S)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S,3S)-2-amino-3-methylpentanoate with MolForge

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Related Compounds

[(2R,3S,4R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl acetate
CID 14530807
[(2R,3S,4R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S,3S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylpentanoate;dihydrochloride
CID 18637335
[(2R,3S,4R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl prop-2-enoate
CID 14539818
[5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2,4,6-trimethylbenzoate
CID 10136124
[(3aR,4R,6R,6aR)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl (2S)-2-amino-3-methylbutanoate;hydrochloride
CID 22821026
[(2S,5S)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2,6-dimethoxybenzoate
CID 57307799
[(2R,3S,4R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 13134890
1-[(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidine-2,4-dione
CID 7059460
[(2S,5S)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate;hydrochloride
CID 70544725
[5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 3,4,5-trimethoxybenzoate
CID 21185496
[(2R,3S,4R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (E)-3-phenylprop-2-enoate
CID 14539823
[(2R,3S,4R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoate
CID 14153509

Frequently Asked Questions

What is the IUPAC name of [(2S,5S)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S,3S)-2-amino-3-methylpentanoate?
The IUPAC name of [(2S,5S)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S,3S)-2-amino-3-methylpentanoate (CID 57200726) is [(2S,5S)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S,3S)-2-amino-3-methylpentanoate.
What is the SMILES notation for [(2S,5S)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S,3S)-2-amino-3-methylpentanoate?
The canonical SMILES for [(2S,5S)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S,3S)-2-amino-3-methylpentanoate is CC[C@H](C)[C@H](N)C(=O)OC[C@@H]1O[C@H](n2cc(F)c(=O)[nH]c2=O)C(O)C1O.
What is the InChIKey of [(2S,5S)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S,3S)-2-amino-3-methylpentanoate?
The InChIKey is MKXWPWLBMYLTAZ-BUHLRSSYSA-N. The full InChI is InChI=1S/C15H22FN3O7/c1-3-6(2)9(17)14(23)25-5-8-10(20)11(21)13(26-8)19-4-7(16)12(22)18-15(19)24/h4,6,8-11,13,20-21H,3,5,17H2,1-2H3,(H,18,22,24)/t6-,8-,9-,10?,11?,13-/m0/s1.
What are the key properties of [(2S,5S)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S,3S)-2-amino-3-methylpentanoate?
[(2S,5S)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S,3S)-2-amino-3-methylpentanoate has a molecular weight of 375.35 g/mol, XLogP of -1.79, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5S)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S,3S)-2-amino-3-methylpentanoate is sourced from PubChem (CID 57200726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).